Material calculation machine | Information dissemination media for research and development TEGAKARI

A customer involved in research on compositionally graded structures asked us about a workstation for material calculation.
The software we plan to use is VASP and ABINIT, and we plan to perform total energy calculation, structural relaxation, phonon calculation, and physical property calculation for a calculation cell with a maximum of 100-200 atoms, and the budget is about 60 yen.

Based on these conditions, we proposed the following configuration.

【Main Specifications】

CPU	Xeon W-2265 (3.50GHz 12 cores)
memory	128GB REG ECC
storage	1TB SSD S-ATA
video	Nvidia T400
network	on board (10/100 / 1000Base-T x1 5G x1)
Housing + power supply	Middle tower case + 850W
OS	Ubuntu 22.04
Others	TPM module

Both VASP and ABINIT support GPGPU, but if you check the information in the official document, it is assumed that you will be using a TESLA fp64 high-performance GPGPU card.
Since these cards cannot be selected with the budget in this case, it is better to consider the configuration without sticking to GPU usage.

Note that the memory consumption of the software you plan to use will increase as the calculation scale increases.
The concept for calculating the required memory capacity of VASP is posted on the official website, so please check it according to the calculation content.

reference:Memory requirements (VASP Software GmbH) *Jumps to an external site

The configuration of this case study is based on the conditions given by the customer.
Please feel free to contact us even if you are considering different conditions from what is posted.

■FAQ

・What is VASP?
VASP (Vienna Ab initio Simulation Package) is material science software used for first-principles calculations.It is used for electronic structure calculation, molecular dynamics simulation, prediction of thermodynamic properties, etc.It is based on Density Functional Theory (DFT) and supports many types of systems such as solids, surfaces and molecules.

reference:VASP (VASP Software GmbH) *Jumps to an external site

・What is ABINIT?
ABINIT is one of the electronic state calculation software used for first-principles calculations, and can perform calculations using molecular dynamics simulation, electron density function method, Green's function method, etc.It supports various material systems such as solids, surfaces, molecules, and clusters.First-principles calculations using density functional theory (DFT) can be performed to calculate physical quantities such as electron density, band structure, and optical properties.